GENERAL INFO

Title: 000186546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3828.53042277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9172 0.9163 0.0156 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1842 -165.4977 -168.2177 4.6829 4.3130 5.6425

JOB |

Energies

Energy Value Units
SCF Done: -3828.53039990 Eh
Zero-point correction 0.117453 Eh
Thermal correction to Energy 0.138096 Eh
Thermal correction to Enthalpy 0.139040 Eh
Thermal correction to Gibbs Free Energy 0.064427 Eh
Sum of electronic and zero-point Energies -3828.412946 Eh
Sum of electronic and thermal Energies -3828.392304 Eh
Sum of electronic and thermal Enthalpies -3828.391360 Eh
Sum of electronic and thermal Free Energies -3828.465973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8163 0.8669 0.6806 2.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4275 -170.0709 -162.5562 1.4479 2.5003 5.1740

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